(3aR,6aR)-2-methanesulfonyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 626332
• Molecular Formular: C14H24N4O4S
• Molecular Mass: 344.42976
• Monoisotopic Mass: 344.15182627
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-23(21,22)18-8-11-7-15-9-14(11,10-18)13(20)16-4-6-17-5-2-3-12(17)19/h11,15H,2-10H2,1H3,(H,16,20)/t11-,14-/m1/s1
• InChIKey: DXAGGKLRFMQVRK-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(methylsulfonyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.5581374
• LogD (pH = 7.4): -6.1512775
• Log P: -3.3248029
• Molar Refractivity: 84.1397 cm^3
• Polarizability: 33.71099 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.24
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4